(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2009). E65, o278 [ doi:10.1107/S1600536808043900 ]

Hemi(4,4'-bipyridinium) hexafluoridophosphate bis(4-aminobenzoic acid) 4,4'-bipyridine monohydrate

Y.-Y. Wu, C.-D. Huang, J.-X. Huang, R.-H. Zeng and Y.-F. Luo

Online 10 January 2009

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.066
wR factor = 0.205
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for          P

Author Response: F atoms in this structure are terminal groups and in disordered, so, the Ueq value are larger than central atom of P in PF6^-^ anion.


Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C30

Author Response: F atoms in this structure are terminal groups and in disordered, so, the Ueq value are larger than central atom of P in PF6^-^ anion.


Alert level C
            Value of measurement temperature given =   296.000
            Value of melting point given =     0.000
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc.
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       2.67 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C32     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5

Author Response: F atoms in this structure are terminal groups and in disordered, so, the Ueq value are larger than central atom of P in PF6^-^ anion.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21

Author Response: F atoms in this structure are terminal groups and in disordered, so, the Ueq value are larger than central atom of P in PF6^-^ anion.

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.55      
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT432_ALERT_2_C Short Inter X...Y Contact  F1'    ..  C28     ..       2.96 Ang. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1B    ..  F3      ..       2.57 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         43      
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      

   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check